摘要:

Three recent realistic forms of pair potential energy functions for the Ar-Kr system are tested for their ability to reproduce the available experimental gas-phase bulk property data: second virial, viscosity and diffusion coefficients. The potentials are those due to Konowalow and Zakheim (M06), Leeet al.(LHB) and Goughet al.(GMSM). ‘Three potential’ calculations of the thermal diffusion factor for this system are also performed and compared with the experimental data of various workers. The agreement in the low temperature region is particularly very poor for all three unlike molecule potential energy functions studied here. The LHB and GMSM potentials are found to describe fairly realistically the parts of the potential energy curve for this system which are influenced by the bulk property data considered in the present study.

ISSN:0026-8976    

DOI:10.1080/00268977700100261

出版商:Taylor & Francis Group    

年代:1977

数据来源: Taylor

ISSN:0026-8976    

DOI:10.1080/00268977700100271

出版商:Taylor & Francis Group    

年代:1977

数据来源: Taylor

摘要:

The so-called zero-separation theorem is generalized to an angle-dependent soft potential of molecular interaction. The result is utilized for obtaining the equation of state and general expression for virial coefficients of multi-component hard-core systems.

ISSN:0026-8976    

DOI:10.1080/00268977700100281

出版商:Taylor & Francis Group    

年代:1977

数据来源: Taylor

摘要:

Nematic lyotropic liquid crystals prepared from sodium decylsulphate and from decylammonium chloride have been used as solvents for benzene and its monohalogenated derivatives. The results of an N.M.R. investigation of these compounds indicate that vibrational corrections to the ortho dipolar couplings are about 1·5 per cent and that the structure of fluorobenzene in lyotropic solution is different from the microwave structure. It was found that iodine had the major influence on the alignments of the molecules. Fluorine tended to align theC2axis of the fluorobenzene molecule at 90° to that preferred by iodobenzene. This effect of substituent on the rotation by 90° decreased in the order I>Br>Cl>F. The preferential orientations were discussed in relation to the orientation of the superstructure of the nematic material. Only fluorobenzene orders, so that the carbon halogen bond is preferentially directed into the hydrocarbon water interface area and this significantly so only in the decylammonium phase.

ISSN:0026-8976    

DOI:10.1080/00268977700100291

出版商:Taylor & Francis Group    

年代:1977

数据来源: Taylor

摘要:

The fundamentalv12and combinationv2+v9infra-red absorption bands of monodeuterated ethylene C2H3D have been recorded with high resolution, respectively from 1469 to 1363 cm-1on a ‘dual-grille’ spectrometer, and from 4826 to 4530 cm-1on a slit spectrometer.

ISSN:0026-8976    

DOI:10.1080/00268977700100301

出版商:Taylor & Francis Group    

年代:1977

数据来源: Taylor

摘要:

Using a double zeta gaussian orbital basis set, the method of non-paired spatial orbitals is applied to the π-electrons of the allyl cation and radical. The method is shown to recover a substantial proportion of the π-electron correlation energy. The relationship with the GVB method is discussed.

ISSN:0026-8976    

DOI:10.1080/00268977700100311

出版商:Taylor & Francis Group    

年代:1977

数据来源: Taylor

摘要:

The binding energy of (4He)3has been calculated using the Faddeev theory and a model4He-4He interaction of Herzfeld form. Both Blatt's SQA3 and Burkhardt's Lennard-Jones phase-equivalent parameters yield bound trimers with ground-state energies of 0·07 and 0·02 K respectively. These results compare very favourably, in speed and accuracy, with those obtained from the equivalent-two-body-method (ETBM) and suggest the applicability of Faddeev methods to these molecular systems.

ISSN:0026-8976    

DOI:10.1080/00268977700100321

出版商:Taylor & Francis Group    

年代:1977

数据来源: Taylor

摘要:

Dielectric relaxation measurements,13C N.M.R. relaxation measurements and far infra-red spectral data are reported for pure diacetyl, pure fumaryl chloride and for dilute solutions of hexenedione andp-diacetylbenzene in non-polar solvents. The results are interpreted in terms of relaxation both by overall molecular motion and by internal rotation. The model of ‘ chemical relaxation ’ developed earlier is shown to be very useful and kinetic parameters are derived. The far infra-red spectra are discussed, with the aid of an adapted Hamiltonian for the internal rotation, and are shown to be consistent with an assignment of the strong bands in the 60–90 cm-1regions to acetyl group rotation and those in the 140 cm-1region to out-of-plane motion.

ISSN:0026-8976    

DOI:10.1080/00268977700100331

出版商:Taylor & Francis Group    

年代:1977

数据来源: Taylor

ISSN:0026-8976    

DOI:10.1080/00268977700100341

出版商:Taylor & Francis Group    

年代:1977

数据来源: Taylor

摘要:

An effective vibration-rotation hamiltonian for the ground electronic state of a diatomic molecule is derived. The contact transformation used to account for the effect of the excited electronic states is complicated by the parametric dependence of the zeroth-order electronic energies on the internuclear distance. The effective vibration-rotation hamiltonian contains an effective internuclear potential and two effective reduced masses, one for the vibrational and one for the rotational kinetic energies. Although the method is applied to1Σ diatomic molecules it can readily be extended to other states and polyatomic molecules.

ISSN:0026-8976    

DOI:10.1080/00268977700100351

出版商:Taylor & Francis Group    

年代:1977

数据来源: Taylor